@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444078 68 71 1 SMALL USER_CHARGES @ATOM 1 O1 2.3533 -15.1810 8.0711 O.3 1 noname -0.3786 2 C1 2.4682 -13.8250 7.6472 C.3 1 noname 0.0595 3 C2 3.3762 -16.0559 7.6032 C.3 1 noname 0.0595 4 C3 2.5191 -13.7729 6.1133 C.3 1 noname 0.0222 5 C4 3.4282 -16.0079 6.0693 C.3 1 noname 0.0222 6 N1 3.6281 -14.6128 5.6143 N.3 1 noname -0.2944 7 C5 3.6830 -14.5298 4.1364 C.3 1 noname 0.0257 8 C6 4.9209 -15.1257 3.5715 C.2 1 noname -0.0022 9 C7 4.9549 -16.1247 2.5556 C.2 1 noname 0.0275 10 C8 6.1358 -14.7527 4.1835 C.2 1 noname -0.0290 11 N2 6.1428 -16.7526 2.3316 N.2 1 noname -0.2410 12 C9 3.8669 -16.5406 1.7307 C.2 1 noname -0.0149 13 C10 7.3368 -15.4056 3.8766 C.2 1 noname -0.0271 14 C11 7.3097 -16.4475 2.9446 C.2 1 noname 0.0009 15 C12 2.8239 -15.7036 1.2647 C.2 1 noname 0.0582 16 C13 3.8088 -17.8785 1.2817 C.2 1 noname 0.0290 17 N3 1.8038 -16.2205 0.5378 N.2 1 noname -0.2435 18 N4 2.8548 -14.3615 1.4438 N.3 1 noname -0.0976 19 N5 2.7648 -18.3354 0.5528 N.2 1 noname -0.2669 20 C14 1.7498 -17.5244 0.1909 C.2 1 noname 0.0858 21 C15 1.8228 -13.4695 1.0459 C.3 1 noname 0.0129 22 N6 0.7198 -18.0253 -0.5160 N.3 1 noname -0.0691 23 C16 2.3487 -12.0325 1.2029 C.3 1 noname -0.0349 24 C17 0.5678 -13.6575 1.9219 C.3 1 noname -0.0349 25 C18 -0.3811 -17.2313 -0.9289 C.3 1 noname 0.0029 26 C19 1.2667 -11.0155 0.8110 C.3 1 noname -0.0255 27 C20 -0.5171 -12.6415 1.5340 C.3 1 noname -0.0255 28 C21 -1.3861 -18.1023 -1.6939 C.3 1 noname -0.0404 29 C22 0.0127 -11.2074 1.6770 C.3 1 noname 0.0542 30 C23 -2.5941 -17.2622 -2.1348 C.3 1 noname -0.0549 31 O2 -0.9882 -10.2894 1.2621 O.3 1 noname -0.3930 32 C24 -3.6051 -18.1292 -2.8937 C.3 1 noname -0.0653 33 H1 1.6082 -13.2589 8.0032 H 1 noname 0.0579 34 H2 3.3801 -13.3889 8.0572 H 1 noname 0.0579 35 H3 3.1602 -17.0728 7.9302 H 1 noname 0.0579 36 H4 4.3391 -15.7449 8.0092 H 1 noname 0.0579 37 H5 2.6711 -12.7379 5.8044 H 1 noname 0.0454 38 H6 1.5681 -14.1279 5.7113 H 1 noname 0.0454 39 H7 2.4932 -16.4048 5.6683 H 1 noname 0.0454 40 H8 4.2531 -16.6358 5.7333 H 1 noname 0.0454 41 H9 3.6550 -13.4798 3.8415 H 1 noname 0.0481 42 H10 2.7890 -15.0237 3.7585 H 1 noname 0.0481 43 H11 6.1388 -14.0267 4.9016 H 1 noname 0.0627 44 H12 8.2057 -15.1446 4.3426 H 1 noname 0.0638 45 H13 8.1616 -16.9605 2.7167 H 1 noname 0.0839 46 H14 4.5417 -18.5414 1.5398 H 1 noname 0.0848 47 H15 3.6377 -13.9795 1.8658 H 1 noname 0.1299 48 H16 1.5698 -13.6375 -0.0029 H 1 noname 0.0468 49 H17 0.7328 -18.9662 -0.7449 H 1 noname 0.1312 50 H18 2.6437 -11.8605 2.2389 H 1 noname 0.0283 51 H19 3.2177 -11.8925 0.5590 H 1 noname 0.0283 52 H20 0.8317 -13.5184 2.9719 H 1 noname 0.0283 53 H21 0.1688 -14.6624 1.7880 H 1 noname 0.0283 54 H22 -0.0322 -16.4273 -1.5799 H 1 noname 0.0433 55 H23 -0.8711 -16.7993 -0.0549 H 1 noname 0.0433 56 H24 1.6527 -10.0055 0.9551 H 1 noname 0.0293 57 H25 1.0077 -11.1484 -0.2408 H 1 noname 0.0293 58 H26 -1.3811 -12.7734 2.1860 H 1 noname 0.0293 59 H27 -0.8221 -12.8154 0.5011 H 1 noname 0.0293 60 H28 -1.7271 -18.9122 -1.0458 H 1 noname 0.0279 61 H29 -0.9002 -18.5272 -2.5728 H 1 noname 0.0279 62 H30 0.2617 -11.0144 2.7210 H 1 noname 0.0600 63 H31 -2.2561 -16.4542 -2.7857 H 1 noname 0.0264 64 H32 -3.0791 -16.8342 -1.2568 H 1 noname 0.0264 65 H33 -1.8212 -10.3414 1.7751 H 1 noname 0.2104 66 H34 -3.9591 -18.9341 -2.2477 H 1 noname 0.0230 67 H35 -3.1341 -18.5561 -3.7796 H 1 noname 0.0230 68 H36 -4.4531 -17.5152 -3.1977 H 1 noname 0.0230 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 33 1 5 2 34 1 6 3 5 1 7 3 35 1 8 3 36 1 9 4 6 1 10 4 37 1 11 4 38 1 12 5 6 1 13 5 39 1 14 5 40 1 15 6 7 1 16 7 8 1 17 7 41 1 18 7 42 1 19 8 9 2 20 8 10 1 21 9 11 1 22 9 12 1 23 10 13 2 24 10 43 1 25 11 14 2 26 12 15 2 27 12 16 1 28 13 14 1 29 13 44 1 30 14 45 1 31 15 17 1 32 15 18 1 33 16 19 2 34 16 46 1 35 17 20 2 36 18 21 1 37 18 47 1 38 19 20 1 39 20 22 1 40 21 23 1 41 21 24 1 42 21 48 1 43 22 25 1 44 22 49 1 45 23 26 1 46 23 50 1 47 23 51 1 48 24 27 1 49 24 52 1 50 24 53 1 51 25 28 1 52 25 54 1 53 25 55 1 54 26 29 1 55 26 56 1 56 26 57 1 57 27 29 1 58 27 58 1 59 27 59 1 60 28 30 1 61 28 60 1 62 28 61 1 63 29 31 1 64 29 62 1 65 30 32 1 66 30 63 1 67 30 64 1 68 31 65 1 69 32 66 1 70 32 67 1 71 32 68 1 @SUBSTRUCTURE 1 noname 1